index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
133,567 | 3.28484 | 1.24132 | 1.22131 | 2.6904 | 58.31 | -0.2474 | 0.0655 | 0.3129 | 1,035.4814 | 0.110619 | -548.226589 | -548.219411 | -548.218467 | -548.259722 | 27.171 | FC(F)(F)C1C2CN1C2 | FC(F)(F)C1C2CN1C2 | true | CC(C)(C)C1C2CC1C2 | C1C2CN1C2 | 137.104 | 24.906 | 0.8627 | 1 | 0 |
14,145 | 4.18115 | 1.74211 | 1.485 | 2.6988 | 67.91 | -0.2165 | 0.0082 | 0.2247 | 871.933 | 0.130176 | -383.717038 | -383.709883 | -383.708939 | -383.748326 | 27.6 | OC1CC11OCC=C1 | OC1CC12C=CCO2 | false | CC1CC12CCCC2 | C1=CC2(CC2)OC1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
11,156 | 6.60101 | 1.31256 | 1.10246 | 3.2492 | 75.17 | -0.2448 | -0.0615 | 0.1833 | 999.0942 | 0.095785 | -361.456419 | -361.449522 | -361.448578 | -361.48752 | 25.761 | N=C1OCC(=C1)C#C | C#CC1=CC(=N)OC1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 107.112 | 30.5947 | 0.55347 | 2 | 1 |
100,950 | 2.30198 | 1.04436 | 0.76414 | 1.5296 | 79.44 | -0.2333 | 0.0745 | 0.3078 | 1,556.3432 | 0.201708 | -462.535351 | -462.523507 | -462.522562 | -462.573272 | 40.944 | COC(C)C(CO)OC | COC(C)C(CO)OC | true | CCC(C)C(CC)CC | 134.175 | 34.3538 | 0.0286 | 3 | 1 | |
127,688 | 3.09939 | 1.43617 | 0.99364 | 5.9348 | 84.05 | -0.2129 | -0.0479 | 0.165 | 1,166.9731 | 0.136252 | -414.17072 | -414.162225 | -414.161281 | -414.203977 | 31.34 | CN1N=NC(=N)C=C1C | Cc1cc(=N)nnn1C | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nn1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
65,853 | 2.51787 | 1.28883 | 1.17074 | 2.2946 | 73.5 | -0.2408 | -0.0214 | 0.2194 | 1,126.6916 | 0.13372 | -421.82193 | -421.813162 | -421.812218 | -421.855355 | 33.479 | OC1(CCC(=O)C1)C#C | C#CC1(O)CCC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
104,037 | 2.69741 | 1.50598 | 1.30406 | 0.5582 | 77.57 | -0.2375 | 0.0898 | 0.3273 | 1,094.9663 | 0.181872 | -424.219394 | -424.210598 | -424.209654 | -424.25239 | 34.374 | COC1(C)CC2CC2O1 | COC1(C)CC2CC2O1 | true | CCC1(C)CC2CC2C1 | C1CC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
88,059 | 2.20838 | 1.41722 | 1.06 | 1.8168 | 77.03 | -0.2358 | -0.0299 | 0.2059 | 1,201.1395 | 0.1583 | -419.16412 | -419.154992 | -419.154048 | -419.198522 | 33.222 | CC1NC11CNC1C=O | CC1NC12CNC2C=O | false | CCC1CCC12CC2C | C1NCC12CN2 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
107,893 | 2.35342 | 1.8897 | 1.2261 | 2.6976 | 75.42 | -0.2418 | 0.0569 | 0.2987 | 1,035.3347 | 0.160257 | -422.945406 | -422.937733 | -422.936789 | -422.97733 | 30.971 | OCC12CC3C1C(O)C23 | OCC12CC3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CC2C13 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
96,439 | 2.8009 | 1.2338 | 1.01196 | 2.7144 | 71.66 | -0.2399 | -0.0231 | 0.2169 | 1,199.5174 | 0.159857 | -460.174203 | -460.165664 | -460.16472 | -460.207887 | 32.04 | OC1COCCC1C=O | O=CC1CCOCC1O | false | CCC1CCCCC1C | C1CCOCC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
20,982 | 4.79243 | 1.66889 | 1.26292 | 4.0017 | 60.8 | -0.2371 | -0.0563 | 0.1809 | 914.1446 | 0.106569 | -411.977781 | -411.97011 | -411.969166 | -412.010183 | 26.273 | CN(C)C1=NON=N1 | CN(C)c1nnon1 | false | CC(C)C1CCCC1 | c1nnon1 | 114.108 | 26.42 | -0.4694 | 5 | 0 |
124,734 | 2.53857 | 1.53191 | 0.98895 | 1.4064 | 74.83 | -0.1968 | 0.0272 | 0.2239 | 1,174.8725 | 0.149968 | -435.284802 | -435.276295 | -435.275351 | -435.317795 | 32.765 | CC([NH3+])C1=NNC=C1[O-] | CC([NH3+])c1n[nH]cc1[O-] | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 127.147 | 29.3368 | -1.2138 | 2 | 2 |
7,893 | 3.87967 | 1.63988 | 1.17799 | 3.3043 | 73.04 | -0.2011 | 0.0034 | 0.2045 | 1,019.311 | 0.141863 | -363.919255 | -363.911039 | -363.910094 | -363.951744 | 29.729 | CN1C=C(C)CC1=O | CC1=CN(C)C(=O)C1 | false | CC1CC(C)C(C)C1 | O=C1CC=CN1 | 111.144 | 31.144 | 0.7523 | 1 | 0 |
118,046 | 3.96421 | 0.77031 | 0.67576 | 2.7794 | 69.9 | -0.2678 | -0.0354 | 0.2324 | 1,639.8688 | 0.155816 | -497.289494 | -497.279116 | -497.278171 | -497.325604 | 36.275 | COCC(O)C(O)C=O | COCC(O)C(O)C=O | true | CCCC(C)C(C)CC | 134.131 | 29.9536 | -1.4465 | 4 | 2 | |
13,237 | 6.97318 | 0.88778 | 0.84679 | 4.8033 | 69.23 | -0.2608 | 0.0394 | 0.3002 | 1,327.5358 | 0.142447 | -363.862769 | -363.854582 | -363.853638 | -363.896613 | 28.457 | N#CCCC1CCO1 | N#CCCC1CCO1 | true | CCCCC1CCC1 | C1COC1 | 111.144 | 29.204 | 1.07908 | 2 | 0 |
95,783 | 2.1841 | 1.62382 | 1.00178 | 1.3636 | 78.59 | -0.2409 | -0.0162 | 0.2247 | 1,226.8646 | 0.182448 | -424.26292 | -424.253652 | -424.252708 | -424.29681 | 34.675 | CC1COCC(C)C1=O | CC1COCC(C)C1=O | true | CC1CCCC(C)C1C | O=C1CCOCC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
12,707 | 3.2267 | 1.83146 | 1.36761 | 1.1094 | 62.56 | -0.2521 | 0.0417 | 0.2938 | 921.6762 | 0.154508 | -422.081613 | -422.073431 | -422.072487 | -422.114429 | 30.983 | OC1CCC(O)C1O | OC1CCC(O)C1O | true | CC1CCC(C)C1C | C1CCCC1 | 118.132 | 27.2544 | -1.1371 | 3 | 3 |
68,137 | 3.94928 | 1.21392 | 1.09686 | 2.0571 | 82.78 | -0.2376 | 0.0341 | 0.2716 | 1,160.6577 | 0.158451 | -385.840497 | -385.832291 | -385.831347 | -385.872661 | 33.039 | CC12CC(C1)(OC2)C#C | C#CC12CC(C)(CO1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
20,672 | 3.47351 | 1.96523 | 1.26493 | 3.3284 | 67.81 | -0.2604 | -0.0348 | 0.2255 | 896.9207 | 0.094622 | -361.429049 | -361.42175 | -361.420806 | -361.460809 | 26.379 | CC1=CON=C1C#C | C#Cc1nocc1C | false | CCC1CCCC1C | c1cnoc1 | 107.112 | 29.175 | 0.96432 | 2 | 0 |
112,096 | 2.5215 | 1.41554 | 1.05474 | 2.8708 | 82.88 | -0.2495 | 0.0127 | 0.2622 | 1,209.9296 | 0.171609 | -403.16983 | -403.160807 | -403.159862 | -403.204427 | 33.176 | CCC1C=CCOC1=N | CCC1C=CCOC1=N | true | CCC1CCCCC1C | N=C1CC=CCO1 | 125.171 | 36.5997 | 1.57627 | 2 | 1 |
60,904 | 3.2954 | 1.10519 | 1.05343 | 2.1562 | 76.5 | -0.2517 | -0.037 | 0.2147 | 1,219.0593 | 0.158357 | -423.004783 | -422.996204 | -422.995259 | -423.038388 | 32.434 | OC(C=O)C12CC1CC2 | O=CC(O)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
23,036 | 3.39968 | 1.0969 | 0.91812 | 1.0838 | 71.94 | -0.25 | 0.0026 | 0.2525 | 1,260.0188 | 0.13554 | -455.117345 | -455.10837 | -455.107425 | -455.152903 | 31.484 | CC(=NO)C1COC=N1 | CC(=NO)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 33.1275 | 0.2636 | 4 | 1 |
75,209 | 3.39099 | 1.21555 | 1.03144 | 1.099 | 84.6 | -0.2297 | 0.0309 | 0.2606 | 1,234.236 | 0.182775 | -387.101125 | -387.092439 | -387.091495 | -387.133869 | 34.611 | CC1=CCC2(O)CC2C1 | CC1=CCC2(O)CC2C1 | true | CC1CCC2(C)CC2C1 | C1=CCC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
88,481 | 2.22033 | 1.46402 | 1.11615 | 1.9108 | 84.96 | -0.2409 | 0.0423 | 0.2832 | 1,188.0817 | 0.16952 | -365.93512 | -365.925775 | -365.924831 | -365.969136 | 35.71 | CC1CC1C1(CN1)C#C | C#CC1(C2CC2C)CN1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 121.183 | 36.8377 | 0.6176 | 1 | 1 |
98,708 | 2.28517 | 1.29994 | 1.06367 | 4.3061 | 70.81 | -0.2558 | -0.0083 | 0.2475 | 1,185.5759 | 0.12444 | -434.08067 | -434.07151 | -434.070565 | -434.115571 | 31.813 | CNC(=O)C1NC1C#N | CNC(=O)C1NC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 125.131 | 30.3914 | -1.40362 | 3 | 2 |
48,165 | 5.43401 | 0.67064 | 0.61088 | 3.0273 | 73.42 | -0.2417 | -0.0702 | 0.1715 | 1,736.2405 | 0.134713 | -455.125203 | -455.115913 | -455.114968 | -455.160977 | 32.251 | N=C(NCC1CO1)C=O | N=C(C=O)NCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 128.131 | 31.5334 | -0.84903 | 3 | 2 |
130,860 | 3.96223 | 1.19053 | 0.91546 | 1.4204 | 67.69 | -0.2673 | -0.1117 | 0.1556 | 1,143.2271 | 0.076639 | -472.61467 | -472.607459 | -472.606515 | -472.646877 | 25.867 | O=CC1=CC(=O)C=NO1 | O=Cc1cc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cconc1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
66,959 | 2.58591 | 1.68369 | 1.26574 | 1.2397 | 80.82 | -0.246 | 0.0372 | 0.2832 | 1,041.6283 | 0.147357 | -364.727605 | -364.719627 | -364.718683 | -364.759811 | 31.34 | CC12C3CC(C1C#C)N23 | C#CC1C2CC3N2C13C | false | CCC1C2CC3C2C13C | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
2,224 | 3.60653 | 2.89174 | 2.12636 | 1.1593 | 56.82 | -0.2254 | 0.0633 | 0.2887 | 668.9154 | 0.124238 | -345.601318 | -345.59458 | -345.593635 | -345.631523 | 25.599 | CC1C2OCC12O | CC1C2OCC12O | true | CC1C2CCC12C | C1OC2CC12 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
91,648 | 2.47263 | 1.70511 | 1.37494 | 3.2284 | 77.4 | -0.2391 | 0.0617 | 0.3009 | 1,038.312 | 0.183588 | -424.219878 | -424.211626 | -424.210682 | -424.25178 | 34.231 | CC1(O)C2CC1C(O)C2 | CC1(O)C2CC(O)C1C2 | false | CC1CC2CC1C2(C)C | C1CC2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
126,466 | 3.59588 | 0.91721 | 0.77578 | 2.1578 | 75.34 | -0.2525 | -0.0076 | 0.245 | 1,486.6222 | 0.147076 | -439.085316 | -439.076158 | -439.075213 | -439.120436 | 32.581 | CCC1=NOC(CO)=C1 | CCc1cc(CO)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
86,763 | 3.75886 | 0.94825 | 0.81331 | 5.9328 | 77.17 | -0.252 | -0.0322 | 0.2198 | 1,407.3624 | 0.146303 | -401.977802 | -401.968495 | -401.96755 | -402.012797 | 33.036 | CC1CC(CC#N)C1=O | CC1CC(CC#N)C1=O | true | CCCC1CC(C)C1C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
6,071 | 5.22198 | 1.00615 | 0.85247 | 3.0559 | 62.96 | -0.2382 | 0.0153 | 0.2535 | 1,291.2691 | 0.128635 | -417.133225 | -417.123498 | -417.122553 | -417.170644 | 32.174 | CC(=O)NCC(N)=O | CC(=O)NCC(N)=O | true | CC(C)CCC(C)C | 116.12 | 27.8781 | -1.3922 | 2 | 2 | |
54,292 | 2.32929 | 1.59438 | 1.07908 | 1.9235 | 69.79 | -0.2518 | -0.0283 | 0.2235 | 1,116.007 | 0.134989 | -455.179357 | -455.170115 | -455.169171 | -455.213773 | 33.663 | CC(=O)C1(CN1)C(N)=O | CC(=O)C1(C(N)=O)CN1 | false | CC(C)C1(C(C)C)CC1 | C1CN1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
4,712 | 4.90416 | 1.51645 | 1.15933 | 5.2676 | 69.6 | -0.2077 | -0.0399 | 0.1678 | 954.3639 | 0.096207 | -398.643887 | -398.63693 | -398.635985 | -398.675033 | 25.802 | NC1=CC=C(O1)C=O | Nc1ccc(C=O)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 111.1 | 28.5079 | 0.6743 | 3 | 1 |
60,989 | 2.21719 | 1.213 | 0.92384 | 4.5789 | 70.26 | -0.2657 | -0.0428 | 0.223 | 1,269.5176 | 0.121321 | -437.877317 | -437.867971 | -437.867027 | -437.912939 | 32.109 | CC(C=O)C1OC1C#N | CC(C=O)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 125.127 | 29.502 | 0.11238 | 3 | 0 |
82,758 | 2.22745 | 2.19119 | 1.53219 | 0.5427 | 73.53 | -0.2368 | 0.0704 | 0.3072 | 948.2119 | 0.159153 | -422.982632 | -422.975033 | -422.974089 | -423.014166 | 30.731 | CC1C2OC3C2OC13C | CC1C2OC3C2OC13C | true | CC1C2CC3C2CC13C | C1C2OC3C1OC23 | 126.155 | 31.103 | 0.561 | 2 | 0 |
79,193 | 2.61893 | 1.83293 | 1.50119 | 2.737 | 72.57 | -0.2455 | 0.0657 | 0.3112 | 944.3774 | 0.16183 | -423.000388 | -422.993154 | -422.99221 | -423.031653 | 30.188 | OC1C2C3CC(C23)C1O | OC1C(O)C2C3CC1C32 | false | CC1C(C)C2C3CC1C32 | C1CC2C3CC1C23 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
33,051 | 5.17137 | 0.84362 | 0.75592 | 5.2951 | 67.95 | -0.2135 | 0.0321 | 0.2455 | 1,473.0246 | 0.123406 | -475.064377 | -475.055632 | -475.054688 | -475.099097 | 31.023 | CCOC1=COC(=O)N1 | CCOc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.4977 | 0.3666 | 3 | 1 |
16,920 | 3.79499 | 2.27295 | 2.03529 | 2.6419 | 60.69 | -0.2295 | -0.0296 | 0.1999 | 703.9554 | 0.109036 | -382.549058 | -382.543352 | -382.542408 | -382.57874 | 23.049 | O=C1CC2OC1C=C2 | O=C1CC2C=CC1O2 | false | CC1CC2CCC1C2 | O=C1CC2C=CC1O2 | 110.112 | 27.425 | 0.2828 | 2 | 0 |
87,417 | 4.01657 | 1.35723 | 1.22972 | 2.6241 | 75.25 | -0.2416 | 0.0842 | 0.3259 | 1,059.8551 | 0.147812 | -401.859376 | -401.852017 | -401.851073 | -401.891009 | 29.268 | CC1OC11C2C3C1CN23 | CC1OC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CO1 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
18,268 | 4.25001 | 1.60644 | 1.32946 | 1.2093 | 67.18 | -0.2316 | 0.0791 | 0.3107 | 958.3332 | 0.154244 | -384.90956 | -384.90201 | -384.901065 | -384.941567 | 28.295 | COC1COC2CC12 | COC1COC2CC12 | true | CCC1CCC2CC12 | C1CC2CC2O1 | 114.144 | 28.644 | 0.4201 | 2 | 0 |
59,664 | 2.34689 | 1.3272 | 0.95935 | 0.1424 | 92.98 | -0.2599 | 0.0848 | 0.3446 | 1,357.8655 | 0.228348 | -352.340959 | -352.331083 | -352.330139 | -352.375284 | 38.484 | CC(C)C1CCC11CC1 | CC(C)C1CCC12CC2 | false | CC(C)C1CCC12CC2 | C1CC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
52,636 | 2.69293 | 0.68376 | 0.56246 | 1.2481 | 100 | -0.2409 | -0.0126 | 0.2283 | 1,946.4502 | 0.13195 | -347.478871 | -347.468129 | -347.467185 | -347.516778 | 36.96 | CC#CC(C)C#CC#C | C#CC#CC(C)C#CC | false | CCCCC(C)CCC | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
83,322 | 2.13532 | 1.69995 | 1.42228 | 2.9683 | 81.98 | -0.2257 | 0.0001 | 0.2258 | 1,070.2903 | 0.182957 | -387.109262 | -387.100514 | -387.09957 | -387.142083 | 33.979 | CC1C2CCC1(C)C2=O | CC1C2CCC1(C)C2=O | true | CC1C2CCC1(C)C2C | O=C1C2CCC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
81,237 | 2.80609 | 1.52969 | 1.38948 | 1.5984 | 82.6 | -0.241 | 0.0933 | 0.3342 | 1,055.2398 | 0.184706 | -387.017955 | -387.010292 | -387.009347 | -387.049874 | 31.032 | CC1C2CC11COCC21 | CC1C2CC13COCC23 | false | CC1C2CC13CCCC23 | C1OCC23CC(C2)C13 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
15,585 | 2.81643 | 2.11535 | 1.45982 | 1.1988 | 66.11 | -0.254 | 0.0327 | 0.2867 | 887.269 | 0.129328 | -383.702954 | -383.694943 | -383.693999 | -383.735774 | 28.883 | CC1OCOC1C#C | C#CC1OCOC1C | false | CCC1CCCC1C | C1COCO1 | 112.128 | 29.12 | 0.381 | 2 | 0 |
81,022 | 2.13025 | 1.68331 | 1.47434 | 1.5828 | 83.95 | -0.2461 | 0.0641 | 0.3103 | 1,079.8292 | 0.207897 | -388.299986 | -388.291433 | -388.290489 | -388.332255 | 34.98 | CC12CC(CCC1)C2O | CC12CCCC(C1)C2O | false | CC1C2CCCC1(C)C2 | C1CC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
117,976 | 2.51674 | 0.84779 | 0.76501 | 1.3326 | 92.12 | -0.2613 | 0.0742 | 0.3355 | 1,685.8492 | 0.248969 | -390.697119 | -390.685027 | -390.684083 | -390.734264 | 44.946 | CC(CCO)C(C)(C)C | CC(CCO)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
71,055 | 2.37767 | 2.15368 | 1.32353 | 4.1062 | 77.54 | -0.2115 | -0.0464 | 0.1651 | 983.8056 | 0.144815 | -401.822943 | -401.814655 | -401.813711 | -401.855093 | 32.3 | CC12CN=C3OC1(C)C23 | CC12CN=C3OC1(C)C32 | false | CC12CCC3CC1(C)C32 | C1N=C2OC3C1C23 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
128,719 | 5.21744 | 0.87841 | 0.76465 | 1.2517 | 68.69 | -0.2488 | -0.0034 | 0.2454 | 1,441.7425 | 0.123632 | -475.003462 | -474.99473 | -474.993786 | -475.037561 | 30.858 | COC1=NOC(CO)=C1 | COc1cc(CO)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 129.115 | 28.9778 | 0.1755 | 4 | 1 |
79,135 | 2.40606 | 1.89028 | 1.4578 | 1.43 | 81.28 | -0.1969 | 0.08 | 0.2769 | 1,008.8579 | 0.18426 | -383.214994 | -383.20703 | -383.206086 | -383.246884 | 31.952 | CC1C2C3C(CN2C)N13 | CC1C2C3C(CN2C)N13 | true | CC1CC2C3C(C)C1C23 | C1NC2CN3C1C23 | 124.187 | 35.295 | -0.2447 | 2 | 0 |
128,864 | 9.59893 | 0.66074 | 0.61819 | 2.6085 | 81.45 | -0.2721 | -0.0763 | 0.1958 | 1,607.9879 | 0.06692 | -414.387557 | -414.380405 | -414.379461 | -414.420061 | 25.15 | N#CC#CC1=CON=C1 | N#CC#Cc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 118.095 | 28.994 | 0.54968 | 3 | 0 |
3,849 | 6.01629 | 2.85945 | 1.93823 | 2.2291 | 53.47 | -0.2659 | -0.1023 | 0.1636 | 590.5461 | 0.066811 | -355.446449 | -355.440906 | -355.439962 | -355.475873 | 19.975 | N=C1ON=NC=C1 | N=c1ccnno1 | false | CC1CCCCC1 | N=c1ccnno1 | 97.077 | 20.1527 | -0.45093 | 4 | 1 |
130,832 | 4.53029 | 1.15166 | 0.91823 | 2.7854 | 63.9 | -0.2818 | -0.1168 | 0.165 | 1,142.4851 | 0.07714 | -468.81107 | -468.803637 | -468.802692 | -468.844126 | 25.522 | O=CC(=O)N1C=CN=N1 | O=CC(=O)n1ccnn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.087 | 26.7125 | -0.8828 | 5 | 0 |
110,744 | 2.55432 | 1.277 | 1.07386 | 3.2984 | 72.37 | -0.2445 | 0.0011 | 0.2456 | 1,205.8605 | 0.146984 | -439.07993 | -439.071019 | -439.070074 | -439.113757 | 33.065 | CCC1C2OC(=O)C12N | CCC1C2OC(=O)C12N | true | CCC1C2CC(C)C12C | O=C1OC2CC12 | 127.143 | 30.5794 | -0.3509 | 3 | 1 |
114,238 | 3.53873 | 0.91724 | 0.88361 | 1.244 | 80.01 | -0.223 | 0.0695 | 0.2925 | 1,445.1602 | 0.180559 | -424.192983 | -424.183432 | -424.182488 | -424.227822 | 35.808 | CCC1CC2(CC2O)O1 | CCC1CC2(CC2O)O1 | true | CCC1CC2(C1)CC2C | C1CC2(CC2)O1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
76,752 | 2.16262 | 1.51702 | 1.31948 | 1.2633 | 84.44 | -0.2396 | 0.0749 | 0.3145 | 1,150.8142 | 0.204837 | -388.27002 | -388.260451 | -388.259506 | -388.303963 | 37.259 | CC1C(C)C2(O)CCC12 | CC1C(C)C2(O)CCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
21,423 | 3.7605 | 2.07941 | 1.339 | 4.8996 | 56.33 | -0.2517 | -0.0646 | 0.1871 | 813.2708 | 0.072697 | -426.878733 | -426.872054 | -426.87111 | -426.909816 | 23.506 | N=C1NN=NN1C=O | N=c1[nH]nnn1C=O | false | CCC1CCCC1C | N=c1[nH]nn[nH]1 | 113.08 | 22.3759 | -1.87603 | 5 | 2 |
55,624 | 2.31761 | 1.09048 | 0.86403 | 3.4759 | 74.46 | -0.2564 | 0.0167 | 0.2731 | 1,345.6644 | 0.109832 | -416.765485 | -416.755701 | -416.754757 | -416.800915 | 35.348 | NC(=O)NC(C#C)C#C | C#CC(C#C)NC(N)=O | false | CCC(CC)CC(C)C | 122.127 | 34.1731 | -0.7103 | 1 | 2 | |
82,898 | 2.91333 | 1.76972 | 1.52939 | 0.0831 | 87.31 | -0.2714 | 0.0932 | 0.3645 | 1,000.7433 | 0.211762 | -351.155965 | -351.149185 | -351.148241 | -351.186649 | 30.051 | CC1C2CC3CC2CC13 | CC1C2CC3CC2CC31 | false | CC1C2CC3CC2CC31 | C1C2CC3CC2CC13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
98,128 | 4.65689 | 0.87345 | 0.73893 | 1.9592 | 70.39 | -0.2591 | -0.0536 | 0.2054 | 1,469.1247 | 0.124787 | -471.27694 | -471.267644 | -471.2667 | -471.311868 | 31.965 | CNC(=O)C(=N)NC=O | CNC(=O)C(=N)NC=O | true | CCCC(C)C(C)CC | 129.119 | 30.9931 | -1.54433 | 3 | 3 | |
21,296 | 7.29538 | 1.40893 | 1.18981 | 4.7537 | 49.04 | -0.2742 | 0.0089 | 0.283 | 919.5078 | 0.071607 | -471.68181 | -471.675075 | -471.674131 | -471.713159 | 23.184 | COC1=NOC(=O)O1 | COc1noc(=O)o1 | false | CCC1CCC(C)C1 | O=c1ocno1 | 117.06 | 21.591 | -0.3636 | 5 | 0 |
116,408 | 2.7874 | 1.36171 | 0.97111 | 3.8381 | 72.58 | -0.2444 | 0.0039 | 0.2483 | 1,224.0038 | 0.159558 | -460.19325 | -460.184472 | -460.183528 | -460.227167 | 32.11 | COC1CCCOC1=O | COC1CCCOC1=O | true | CCC1CCCCC1C | O=C1CCCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
64,470 | 2.50483 | 1.37621 | 1.1402 | 1.089 | 88.55 | -0.2369 | 0.0274 | 0.2644 | 1,225.2126 | 0.205804 | -388.301647 | -388.292323 | -388.291379 | -388.335268 | 36.6 | CC1(C)OCCCC=C1 | CC1(C)C=CCCCO1 | false | CC1(C)CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
107,985 | 2.66624 | 1.48914 | 1.27514 | 0.2273 | 89.06 | -0.2743 | 0.0869 | 0.3612 | 1,140.93 | 0.207977 | -351.134967 | -351.126833 | -351.125888 | -351.167571 | 32.823 | CCC12CC3C1CCC23 | CCC12CC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3CC2C13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
112,240 | 2.20051 | 1.38626 | 0.90889 | 5.4721 | 80.58 | -0.2467 | -0.0184 | 0.2283 | 1,299.5162 | 0.158804 | -419.235771 | -419.226469 | -419.225525 | -419.270439 | 33.457 | CCC1CC(=O)N1C=N | CCC1CC(=O)N1C=N | true | CCC1CC(C)C1CC | O=C1CCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
31,986 | 4.56595 | 0.91414 | 0.78688 | 2.5802 | 72.94 | -0.1987 | 0.03 | 0.2287 | 1,429.0828 | 0.136671 | -455.164975 | -455.156048 | -455.155104 | -455.199375 | 31.929 | COC1=CN=C(CO)N1 | COc1cnc(CO)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 128.131 | 31.0625 | -0.0894 | 3 | 2 |
60,376 | 3.16472 | 0.703 | 0.68904 | 0.0771 | 96.71 | -0.2604 | 0.0827 | 0.3432 | 1,876.4257 | 0.250269 | -353.561849 | -353.550578 | -353.549634 | -353.598612 | 42.361 | CC(C)CCC1(C)CC1 | CC(C)CCC1(C)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
101,690 | 3.50077 | 0.80097 | 0.79257 | 2.4146 | 81.85 | -0.253 | 0.0562 | 0.3092 | 1,582.1057 | 0.204051 | -425.411563 | -425.401103 | -425.400159 | -425.447147 | 39.28 | CC1(CC(O)CO)CC1 | CC1(CC(O)CO)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
7,489 | 3.8488 | 1.13458 | 1.05202 | 2.5257 | 70.67 | -0.2438 | 0.0703 | 0.3141 | 1,191.0163 | 0.175772 | -386.112871 | -386.103644 | -386.102699 | -386.147768 | 32.824 | CC1(CCO)COC1 | CC1(CCO)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 116.16 | 30.6288 | 0.4053 | 2 | 1 |
92,363 | 2.06751 | 1.78715 | 1.42632 | 0.0816 | 90.75 | -0.2769 | 0.0746 | 0.3515 | 1,114.4926 | 0.231964 | -352.393708 | -352.385154 | -352.38421 | -352.42608 | 35.556 | CC1CC2CCC1(C)C2 | CC1CC2CCC1(C)C2 | true | CC1CC2CCC1(C)C2 | C1CC2CCC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
132,057 | 2.31826 | 1.86977 | 1.03603 | 4.9993 | 76.02 | -0.1811 | -0.0123 | 0.1688 | 1,067.9471 | 0.114248 | -458.128201 | -458.120451 | -458.119507 | -458.160095 | 30.516 | NC1=C(F)C(=N)NC=C1 | N=c1[nH]ccc(N)c1F | false | CC1CCCC(C)C1C | N=c1cccc[nH]1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
74,558 | 2.4684 | 1.58327 | 1.25842 | 1.5859 | 83.35 | -0.2142 | 0.0094 | 0.2236 | 1,073.6716 | 0.146941 | -364.763299 | -364.754996 | -364.754051 | -364.795936 | 32.196 | CC1=CC2C(C#C)N2C1 | C#CC1C2C=C(C)CN12 | false | CCC1C2CC(C)CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
10,888 | 3.04917 | 1.93824 | 1.53653 | 2.3914 | 65.75 | -0.2303 | -0.0152 | 0.2151 | 875.154 | 0.129129 | -383.730241 | -383.722363 | -383.721419 | -383.762235 | 29.262 | CC12CC1C(=O)C2O | CC12CC1C(=O)C2O | true | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
34,534 | 3.97549 | 1.17157 | 0.99227 | 1.6475 | 84.35 | -0.2279 | -0.0331 | 0.1948 | 1,182.5008 | 0.136421 | -384.658873 | -384.65115 | -384.650206 | -384.690945 | 30.4 | C#CC1=CC2OC2CC1 | C#CC1=CC2OC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2OC2CC1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
52,267 | 4.28986 | 0.93338 | 0.81451 | 3.0673 | 66.13 | -0.2658 | 0.0015 | 0.2673 | 1,344.1673 | 0.124546 | -475.052097 | -475.043824 | -475.04288 | -475.086523 | 28.622 | O=COCC1CN=CO1 | O=COCC1CN=CO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
5,530 | 3.26127 | 1.79296 | 1.24615 | 2.7326 | 67.59 | -0.1913 | 0.0325 | 0.2238 | 971.1036 | 0.131854 | -379.969148 | -379.961293 | -379.960349 | -380.001735 | 28.828 | CCC1=C(O)N=CN1 | CCc1[nH]cnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 112.132 | 29.6305 | 0.6777 | 2 | 2 |
73,763 | 2.10507 | 1.89617 | 1.09341 | 3.755 | 83.78 | -0.2305 | -0.0384 | 0.192 | 1,134.3671 | 0.158658 | -385.930135 | -385.92125 | -385.920306 | -385.964015 | 32.962 | CC1=C(C)C(=O)C2CC12 | CC1=C(C)C2CC2C1=O | false | CC1C(C)C2CC2C1C | O=C1C=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
1,091 | 4.45348 | 1.59897 | 1.58665 | 3.4854 | 60.84 | -0.2411 | -0.0169 | 0.2242 | 867.4989 | 0.144446 | -346.871133 | -346.862389 | -346.861444 | -346.904195 | 31.146 | CC(C)(O)CC=O | CC(C)(O)CC=O | true | CCCC(C)(C)C | 102.133 | 26.9788 | 0.3463 | 2 | 1 | |
130,546 | 3.69559 | 1.24605 | 0.93185 | 4.4792 | 73.88 | -0.2608 | -0.0645 | 0.1963 | 1,153.3484 | 0.090042 | -415.605359 | -415.597771 | -415.596827 | -415.637996 | 27.653 | O=C(C#C)C1=NNC=C1 | C#CC(=O)c1cc[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.111 | 31.7512 | 0.2256 | 2 | 1 |
60,681 | 2.06868 | 1.5962 | 1.1302 | 2.091 | 62.81 | -0.2937 | -0.0731 | 0.2207 | 1,073.7817 | 0.097947 | -473.801385 | -473.792671 | -473.791727 | -473.835298 | 30.706 | OC(C=O)(C#N)C1CO1 | N#CC(O)(C=O)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
55,670 | 2.30235 | 0.99882 | 0.80026 | 3.2981 | 71.16 | -0.2594 | -0.0459 | 0.2135 | 1,446.605 | 0.130461 | -459.001425 | -458.991175 | -458.99023 | -459.039026 | 34.05 | CC(=O)CC(C=O)C=O | CC(=O)CC(C=O)C=O | true | CCC(CC)CC(C)C | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
75,841 | 2.63104 | 1.64033 | 1.23154 | 3.7959 | 63.89 | -0.2532 | -0.0009 | 0.2523 | 1,008.3737 | 0.124385 | -475.030738 | -475.022705 | -475.021761 | -475.063121 | 30.896 | NC1C(=O)OC2CC12O | NC1C(=O)OC2CC21O | false | CC1CC2CC2(C)C1C | O=C1CC2CC2O1 | 129.115 | 27.4222 | -1.6261 | 4 | 2 |
92,340 | 2.10687 | 2.01092 | 1.2996 | 3.2364 | 69.6 | -0.2377 | 0.0493 | 0.287 | 1,011.3618 | 0.160576 | -460.147216 | -460.139208 | -460.138264 | -460.179764 | 31.582 | OC1CC2OCC(O)C12 | OC1COC2CC(O)C12 | false | CC1CCC2CC(C)C12 | C1CC2CCC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
99,908 | 2.20411 | 1.34046 | 1.17557 | 0.9794 | 84.3 | -0.2565 | 0.0381 | 0.2945 | 1,219.9134 | 0.178888 | -387.030481 | -387.020165 | -387.019221 | -387.065345 | 38.48 | COC(C)(C#C)C1CC1 | C#CC(C)(OC)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
96,398 | 2.04992 | 1.73286 | 1.21629 | 4.4048 | 75.62 | -0.2404 | 0.0223 | 0.2628 | 1,098.0509 | 0.16104 | -419.216409 | -419.207925 | -419.206981 | -419.249281 | 32.279 | CC1NCCOC1C#N | CC1NCCOC1C#N | true | CCC1CCCCC1C | C1COCCN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
82,573 | 3.14745 | 1.34879 | 1.18068 | 1.1275 | 85.93 | -0.2268 | 0.0837 | 0.3105 | 1,155.958 | 0.194906 | -367.150658 | -367.14231 | -367.141366 | -367.183301 | 33.267 | CN1C2CC3(CCC3)C12 | CN1C2CC3(CCC3)C21 | false | CC1C2CC3(CCC3)C12 | C1CC2(C1)CC1NC12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
130,866 | 7.27529 | 0.86202 | 0.7707 | 3.4332 | 72.13 | -0.2623 | -0.0829 | 0.1794 | 1,345.0212 | 0.090044 | -452.785574 | -452.778034 | -452.777089 | -452.818197 | 26.449 | O=CC1=CC(C=O)=NN1 | O=Cc1cc(C=O)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 124.099 | 29.3627 | 0.0347 | 3 | 1 |
40,140 | 2.5728 | 1.47412 | 1.21075 | 1.9565 | 81.86 | -0.2423 | 0.0749 | 0.3172 | 1,127.3743 | 0.182691 | -387.040377 | -387.031958 | -387.031014 | -387.074111 | 32.378 | C1CC11CCC11COC1 | C1CC12CCC21COC1 | false | C1CC2(C1)CCC21CC1 | C1CC12CCC21COC1 | 124.183 | 34.153 | 1.577 | 1 | 0 |
75,894 | 2.22825 | 1.50635 | 1.1476 | 2.7536 | 84.71 | -0.2331 | -0.0109 | 0.2222 | 1,199.3285 | 0.204433 | -388.34213 | -388.332339 | -388.331395 | -388.376122 | 37.856 | CC1C(=O)CCC1(C)C | CC1C(=O)CCC1(C)C | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
3,953 | 7.53429 | 1.87689 | 1.54279 | 2.3071 | 51.11 | -0.2596 | -0.0155 | 0.2442 | 735.7169 | 0.091082 | -360.495137 | -360.489 | -360.488056 | -360.525683 | 21.588 | OCC1=CON=C1 | OCc1cnoc1 | false | CCC1CCCC1 | c1cnoc1 | 99.089 | 22.4258 | 0.1669 | 3 | 1 |
86,340 | 2.1919 | 1.41863 | 0.97971 | 1.6815 | 78.57 | -0.2436 | 0.08 | 0.3237 | 1,267.0234 | 0.18105 | -424.190938 | -424.181468 | -424.180524 | -424.22591 | 34.714 | CC1OC(C)C1C1CO1 | CC1OC(C)C1C1CO1 | true | CC1CC(C)C1C1CC1 | C1OCC1C1CO1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
114,008 | 3.903 | 0.71922 | 0.6895 | 5.3179 | 73.79 | -0.2722 | 0.0073 | 0.2795 | 1,683.416 | 0.15683 | -460.164124 | -460.15426 | -460.153316 | -460.20048 | 34.045 | CCC1OC1COC=O | CCC1OC1COC=O | true | CCCCC1CC1CC | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
43,571 | 3.38823 | 1.38423 | 1.13045 | 3.9031 | 72.64 | -0.2591 | 0.0102 | 0.2692 | 1,057.8476 | 0.112808 | -416.753589 | -416.74604 | -416.745096 | -416.78594 | 28.736 | N=C1OC(C#C)C2CN12 | C#CC1OC(=N)N2CC12 | false | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 122.127 | 31.9267 | -0.36263 | 2 | 1 |
42,419 | 4.65761 | 0.80407 | 0.73594 | 3.4146 | 75.57 | -0.2456 | -0.0641 | 0.1814 | 1,502.3467 | 0.133522 | -421.778335 | -421.76911 | -421.768166 | -421.814082 | 32.06 | O=C(CC1COC1)C#C | C#CC(=O)CC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
100,941 | 2.13637 | 0.98778 | 0.75348 | 1.3943 | 92.32 | -0.2593 | 0.0708 | 0.3301 | 1,679.9298 | 0.249727 | -390.704124 | -390.692052 | -390.691108 | -390.741684 | 44.055 | CCC(O)C(CC)CC | CCC(O)C(CC)CC | true | CCC(C)C(CC)CC | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
123,173 | 2.53897 | 0.97966 | 0.77678 | 3.1443 | 79.85 | -0.2311 | 0.0825 | 0.3136 | 1,543.2883 | 0.193155 | -441.428082 | -441.417705 | -441.416761 | -441.465292 | 36.019 | COCCOCC1CN1 | COCCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 131.175 | 34.4857 | -0.3788 | 3 | 1 |
6,995 | 2.72858 | 1.92007 | 1.4859 | 2.1982 | 68.06 | -0.2443 | -0.0264 | 0.2179 | 929.9759 | 0.1507 | -384.953708 | -384.944641 | -384.943697 | -384.987189 | 33.025 | CC1CC(=O)C1(C)O | CC1CC(=O)C1(C)O | true | CC1CC(C)C1(C)C | O=C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
645 | 8.47292 | 3.05155 | 2.7368 | 1.7363 | 46.16 | -0.2554 | 0.0656 | 0.3209 | 497.7555 | 0.096163 | -306.313924 | -306.308576 | -306.307632 | -306.342736 | 19.054 | C1OC11COC1 | C1OCC12CO2 | false | C1CC2(C1)CC2 | C1OCC12CO2 | 86.09 | 19.502 | -0.2144 | 2 | 0 |
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